2-(2-chloroethyl)-1-(2,2-dimethylcyclopentyl)-4,6-difluorobenzimidazole

C16H19ClF2N2 — CID 115509629

IUPAC2-(2-chloroethyl)-1-(2,2-dimethylcyclopentyl)-4,6-difluorobenzimidazole
SMILESCC1(C)CCCC1n1c(CCCl)nc2c(F)cc(F)cc21
InChIInChI=1S/C16H19ClF2N2/c1-16(2)6-3-4-13(16)21-12-9-10(18)8-11(19)15(12)20-14(21)5-7-17/h8-9,13H,3-7H2,1-2H3
InChIKeyJRGKQCWVFREAGQ-UHFFFAOYSA-N
MW312.79 g/mol
LogP4.85
Rot. Bonds3

About 2-(2-chloroethyl)-1-(2,2-dimethylcyclopentyl)-4,6-difluorobenzimidazole

2-(2-chloroethyl)-1-(2,2-dimethylcyclopentyl)-4,6-difluorobenzimidazole (PubChem CID 115509629) has the molecular formula C16H19ClF2N2 and a molecular weight of 312.79 g/mol. Its IUPAC name is 2-(2-chloroethyl)-1-(2,2-dimethylcyclopentyl)-4,6-difluorobenzimidazole.

Molecular Properties

Compound Name2-(2-chloroethyl)-1-(2,2-dimethylcyclopentyl)-4,6-difluorobenzimidazole
PubChem CID115509629
Molecular FormulaC16H19ClF2N2
Molecular Weight312.79 g/mol
Exact Mass312.12
IUPAC Name2-(2-chloroethyl)-1-(2,2-dimethylcyclopentyl)-4,6-difluorobenzimidazole
SMILESCC1(C)CCCC1n1c(CCCl)nc2c(F)cc(F)cc21
InChIInChI=1S/C16H19ClF2N2/c1-16(2)6-3-4-13(16)21-12-9-10(18)8-11(19)15(12)20-14(21)5-7-17/h8-9,13H,3-7H2,1-2H3
InChIKeyJRGKQCWVFREAGQ-UHFFFAOYSA-N
XLogP4.85
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.79
LogP ≤ 54.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

6-bromo-2-(2-chloroethyl)-1-(2,2-dimethylcyclopentyl)-5-fluorobenzimidazole
CID 116739217
2-(2-chloroethyl)-1-(2,2-dimethylcyclopentyl)-6-fluorobenzimidazole
CID 79870114
2-(2-chloroethyl)-4,6-difluoro-1-(4-methylcyclohexyl)benzimidazole
CID 104963478
4-chloro-2-(2-chloroethyl)-1-(2,2-dimethylcyclopentyl)benzimidazole
CID 104838457
2-(chloromethyl)-1-(2,2-dimethylcyclopentyl)-5-fluorobenzimidazole
CID 79871475
2-(2-chloroethyl)-4,6-difluoro-1-(oxan-4-yl)benzimidazole
CID 115509237
2-(2-chloroethyl)-1-(cyclobutylmethyl)-4,6-difluorobenzimidazole
CID 113325667
2-(2-chloroethyl)-1-(cyclopropylmethyl)-4,6-difluorobenzimidazole
CID 115508994
2-(chloromethyl)-1-cyclopropyl-4,6-difluorobenzimidazole
CID 115509040
2-(2-chloroethyl)-1-(2,2-dimethylcyclohexyl)imidazo[4,5-c]pyridine
CID 79871479
2-(chloromethyl)-1-(2,2-dimethylcyclohexyl)-6-fluoro-5-iodobenzimidazole
CID 79870633
5-(2-chloroethyl)-6-(2,2-dimethylcyclohexyl)-1,3-dimethylimidazo[4,5-d]pyrazole
CID 79871224

Frequently Asked Questions

What is the IUPAC name of 2-(2-chloroethyl)-1-(2,2-dimethylcyclopentyl)-4,6-difluorobenzimidazole?
The IUPAC name of 2-(2-chloroethyl)-1-(2,2-dimethylcyclopentyl)-4,6-difluorobenzimidazole (CID 115509629) is 2-(2-chloroethyl)-1-(2,2-dimethylcyclopentyl)-4,6-difluorobenzimidazole.
What is the SMILES notation for 2-(2-chloroethyl)-1-(2,2-dimethylcyclopentyl)-4,6-difluorobenzimidazole?
The canonical SMILES for 2-(2-chloroethyl)-1-(2,2-dimethylcyclopentyl)-4,6-difluorobenzimidazole is CC1(C)CCCC1n1c(CCCl)nc2c(F)cc(F)cc21.
What is the InChIKey of 2-(2-chloroethyl)-1-(2,2-dimethylcyclopentyl)-4,6-difluorobenzimidazole?
The InChIKey is JRGKQCWVFREAGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19ClF2N2/c1-16(2)6-3-4-13(16)21-12-9-10(18)8-11(19)15(12)20-14(21)5-7-17/h8-9,13H,3-7H2,1-2H3.
What are the key properties of 2-(2-chloroethyl)-1-(2,2-dimethylcyclopentyl)-4,6-difluorobenzimidazole?
2-(2-chloroethyl)-1-(2,2-dimethylcyclopentyl)-4,6-difluorobenzimidazole has a molecular weight of 312.79 g/mol, XLogP of 4.85, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloroethyl)-1-(2,2-dimethylcyclopentyl)-4,6-difluorobenzimidazole is sourced from PubChem (CID 115509629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).